LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
units           real
atom_style      full

pair_style      lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style      class2
angle_style     harmonic
kspace_style    pppm/tip4p 0.0001

read_data       data.h2o-smart
Reading data file ...
  orthogonal box = (-0.1607 0.08867 -0.104992) to (12.2637 12.51307 12.319408)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  192 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  orthogonal box = (-0.1607 0.08867 -0.104992) to (12.2637 12.51307 12.319408)
  1 by 1 by 1 MPI processor grid
  reading bonds ...
  128 bonds
  reading angles ...
  64 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.015 seconds

pair_coeff  * 2  0.0     0.0
pair_coeff  1 1  0.1852  3.1589022

#q-tip4pf bond parameters
bond_coeff      1 0.9419 607.19354  -1388.6516 1852.577
angle_coeff     1 43.93  107.4

timestep        0.5

velocity        all create 300.0 1112 dist gaussian mom yes

thermo          100
thermo_style    custom step temp pe ke etotal

# smart sampling with GLE: best efficiency on slow diffusive modes,
# and as good as possible on higher-frequency modes
fix             1 all gle 6 300.0 300.0 31415 smart.A
Reading fix gle A matrix potential file smart.A with DATE: 2014-11-24

#dump           1 all atom 100 h2o-smart.lammpstrj

#dump           2 all image 1000 h2o-smart.*.jpg element element #               zoom 1.4
#dump_modify    2 pad 5 element O H

#dump           3 all movie 100 movie.mp4 element element #               zoom 1.4
#dump_modify    3 pad 5 element O H

run             10000
PPPM initialization ...
  extracting TIP4P info from pair style
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.35241702
  grid = 10 10 10
  stencil order = 5
  estimated absolute RMS force accuracy = 0.022972221
  estimated relative force accuracy = 6.918016e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 4913 1000
WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4128499999999997. This may lead to errors. (src/comm.cpp:743)
WARNING: Increasing communication cutoff to 11.08905 for TIP4P pair style (src/KSPACE/pair_lj_cut_tip4p_long.cpp:497)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.294299
  ghost atom cutoff = 11.08905
  binsize = 5.1471495, bins = 3 3 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/tip4p/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes
   Step          Temp          PotEng         KinEng         TotEng    
         0   300           -670.21266      170.80042     -499.41224    
       100   278.55848     -663.28577      158.59301     -504.69276    
       200   309.20492     -673.74377      176.0411      -497.70268    
       300   289.62891     -664.47237      164.89579     -499.57657    
       400   293.9344      -669.56818      167.34706     -502.22112    
       500   304.54569     -673.84446      173.38843     -500.45603    
       600   309.20907     -666.59549      176.04346     -490.55203    
       700   308.71912     -654.00071      175.76451     -478.2362     
       800   317.11247     -659.32208      180.54314     -478.77895    
       900   303.68491     -654.32221      172.89836     -481.42385    
      1000   297.16781     -649.40636      169.18795     -480.21841    
      1100   303.04243     -652.22287      172.53257     -479.6903     
      1200   310.70603     -657.24522      176.89573     -480.34949    
      1300   314.35875     -671.04942      178.97535     -492.07407    
      1400   306.77261     -675.62537      174.6563      -500.96907    
      1500   287.13732     -661.21572      163.47725     -497.73847    
      1600   303.57423     -667.70588      172.83535     -494.87053    
      1700   297.12799     -672.22247      169.16528     -503.05719    
      1800   285.95546     -664.0016       162.80437     -501.19723    
      1900   284.97992     -662.64392      162.24896     -500.39496    
      2000   306.50385     -670.45335      174.50328     -495.95006    
      2100   307.11647     -663.23378      174.85207     -488.38171    
      2200   290.01303     -656.19459      165.11449     -491.0801     
      2300   271.84934     -637.01109      154.77327     -482.23783    
      2400   312.76153     -657.65884      178.066       -479.59284    
      2500   302.62022     -665.5216       172.2922      -493.2294     
      2600   303.36271     -665.76301      172.71492     -493.04809    
      2700   308.77045     -663.95762      175.79374     -488.16388    
      2800   303.51267     -671.90633      172.8003      -499.10602    
      2900   292.31424     -658.78529      166.42465     -492.36065    
      3000   309.67122     -668.40692      176.30658     -492.10034    
      3100   319.84401     -663.64623      182.0983      -481.54793    
      3200   273.25688     -642.36962      155.57463     -486.79499    
      3300   307.70753     -667.18569      175.18858     -491.9971     
      3400   290.92724     -650.43676      165.63498     -484.80178    
      3500   301.63201     -660.83964      171.72957     -489.11007    
      3600   278.61563     -657.55007      158.62555     -498.92451    
      3700   286.74766     -653.9605       163.2554      -490.7051     
      3800   316.70984     -667.4976       180.31391     -487.18369    
      3900   308.70142     -669.78954      175.75443     -494.0351     
      4000   307.84155     -661.23084      175.26488     -485.96596    
      4100   280.2733      -646.0753       159.56932     -486.50598    
      4200   314.91554     -656.37316      179.29235     -477.08081    
      4300   347.83583     -664.61661      198.03502     -466.5816     
      4400   313.8137      -645.5924       178.66504     -466.92736    
      4500   313.25694     -647.54051      178.34805     -469.19246    
      4600   320.15308     -650.61745      182.27426     -468.34319    
      4700   334.25157     -651.95342      190.30102     -461.65239    
      4800   291.4974      -642.84273      165.95959     -476.88314    
      4900   315.88327     -656.18016      179.84331     -476.33685    
      5000   311.36695     -656.10805      177.27202     -478.83603    
      5100   283.79921     -644.55087      161.57675     -482.97413    
      5200   271.5297      -645.90992      154.59129     -491.31864    
      5300   305.24014     -671.75292      173.78381     -497.96911    
      5400   305.78317     -669.03621      174.09298     -494.94324    
      5500   300.66944     -663.06905      171.18155     -491.88749    
      5600   303.8441      -670.14845      172.98899     -497.15946    
      5700   275.50468     -655.08699      156.85438     -498.23261    
      5800   311.44329     -673.47442      177.31548     -496.15894    
      5900   292.74        -658.26905      166.66705     -491.602      
      6000   280.51335     -649.50499      159.70599     -489.79901    
      6100   279.28686     -648.75155      159.0077      -489.74385    
      6200   277.10756     -663.60474      157.76696     -505.83779    
      6300   263.66982     -657.28955      150.11638     -507.17317    
      6400   292.57192     -676.49471      166.57135     -509.92336    
      6500   292.18114     -674.57513      166.34887     -508.22626    
      6600   274.01994     -663.35564      156.00906     -507.34657    
      6700   274.90907     -662.61754      156.51528     -506.10226    
      6800   291.02234     -668.43729      165.68912     -502.74817    
      6900   298.42138     -668.64378      169.90165     -498.74212    
      7000   298.54581     -661.65504      169.97249     -491.68255    
      7100   299.3316      -667.40996      170.41987     -496.99008    
      7200   281.75402     -659.21454      160.41235     -498.8022     
      7300   281.71675     -648.1773       160.39112     -487.78618    
      7400   292.06659     -644.65072      166.28365     -478.36707    
      7500   276.21957     -636.03199      157.26139     -478.7706     
      7600   294.48154     -645.89959      167.65856     -478.24103    
      7700   307.60833     -663.39289      175.1321      -488.26079    
      7800   290.05144     -653.96991      165.13636     -488.83355    
      7900   314.26543     -659.85879      178.92222     -480.93657    
      8000   293.09575     -648.23195      166.86959     -481.36237    
      8100   308.83689     -647.58584      175.83156     -471.75428    
      8200   303.87845     -647.63352      173.00855     -474.62497    
      8300   301.8745      -647.01288      171.86763     -475.14524    
      8400   313.63387     -661.22984      178.56265     -482.66719    
      8500   317.46062     -666.01056      180.74135     -485.26921    
      8600   317.66201     -661.05575      180.85601     -480.19974    
      8700   300.48836     -652.77393      171.07845     -481.69548    
      8800   294.20597     -649.3906       167.50167     -481.88893    
      8900   297.79895     -646.20084      169.54728     -476.65356    
      9000   323.78918     -656.71406      184.34442     -472.36963    
      9100   313.20278     -646.99667      178.31722     -468.67945    
      9200   334.75516     -667.12692      190.58774     -476.53918    
      9300   333.00038     -673.60298      189.58868     -484.0143     
      9400   312.49554     -666.29447      177.91456     -488.37991    
      9500   298.60182     -656.05423      170.00438     -486.04985    
      9600   306.4906      -660.51858      174.49574     -486.02284    
      9700   308.26752     -673.30891      175.5074      -497.80151    
      9800   299.20413     -668.16519      170.3473      -497.81789    
      9900   319.01994     -676.15946      181.62913     -494.53033    
     10000   298.49008     -671.13984      169.94076     -501.19908    
Loop time of 7.96791 on 1 procs for 10000 steps with 192 atoms

Performance: 54.218 ns/day, 0.443 hours/ns, 1255.035 timesteps/s, 240.967 katom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9262     | 4.9262     | 4.9262     |   0.0 | 61.83
Bond    | 0.02867    | 0.02867    | 0.02867    |   0.0 |  0.36
Kspace  | 0.93033    | 0.93033    | 0.93033    |   0.0 | 11.68
Neigh   | 0.084048   | 0.084048   | 0.084048   |   0.0 |  1.05
Comm    | 0.079846   | 0.079846   | 0.079846   |   0.0 |  1.00
Output  | 0.00069479 | 0.00069479 | 0.00069479 |   0.0 |  0.01
Modify  | 1.9059     | 1.9059     | 1.9059     |   0.0 | 23.92
Other   |            | 0.01221    |            |       |  0.15

Nlocal:            192 ave         192 max         192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3927 ave        3927 max        3927 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          43874 ave       43874 max       43874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 43874
Ave neighs/atom = 228.51042
Ave special neighs/atom = 2
Neighbor list builds = 119
Dangerous builds = 0

Total wall time: 0:00:07
